Overview¶

WESTpy is designed to assist users of the WEST code in pre- and post-processing operations.

Features:

Guided generation of input files for ground state density functional theory calculations (Qbox, Quantum ESPRESSO)

Guided generation of input files for WEST

Plot of density of states (DOS), local density of states (LDOS), full-frequency self-energy, and optical absorption spectrum

Diagonalization of quantum defect embedding theory (QDET) Hamiltonian

Excited state geometry relaxation using time-dependent density functional theory (TDDFT) forces